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Re: [lammps-users] dump to force
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Re: [lammps-users] dump to force


From: liyi bai <liyibai2011@...24...>
Date: Mon, 18 Dec 2017 11:53:48 +0900

Dear Axel,

Sorry for unclear information.
My point is, I want to calculate the LJ force on each atom in group A which effected by group B and C.How can I setup input to perform this force calculation correctly.


Thank you very much for your help.

Liyi Bai

2017-12-18 11:45 GMT+09:00 Axel Kohlmeyer <akohlmey@...24...>:


On Sun, Dec 17, 2017 at 9:35 PM, liyi bai <liyibai2011@...24...> wrote:
Dear LAMMPS users,

I am trying to dump the atom attributes fx,fy,fz for each atoms in particular group.The problem like this: I have threes groups A.B and C.I want to calculate the atom attributes during the MD,only considering the inter-molecular interactions.Then output the fx,fy,fz for each atoms in group A( consider the effects of group B and C on group A). Firstly,I have used the "neigh_modify" to exclude the interactions in the same group.Can I reach my purpose by those command lines below?

group  A  type 1
group  B   type 2
group  C   type 3 

compute   1  all stress/atom NULL
compute   2  all reduce sum c_1[1] c_1[2] c_1[3]

dump         3  all  custom 500 dump.force id type fx fy fz

​there is not enough information here to give a definite answer. 

axel.​

 


Best Wishes

Liyi Bai

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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.